Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches-Reference-Cited by-同舟云学术

Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches

Published:2015 Issue:38 Volume:17 Page:24944-24955
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Vícha Jan¹²³⁴⁵,Novotný Jan¹²³⁴,Straka Michal¹²³⁴⁶,Repisky Michal⁷⁸⁹¹⁰¹¹,Ruud Kenneth⁷⁸⁹¹⁰¹¹,Komorovsky Stanislav⁷⁸⁹¹⁰¹¹,Marek Radek¹²³⁴⁸^ORCID

Affiliation:

1. CEITEC – Central European Institute of Technology

2. Masaryk University

3. CZ-62500 Brno

4. Czech Republic

5. Centre of Polymer Systems

6. Institute of Organic Chemistry and Biochemistry

7. Centre for Theoretical and Computational Chemistry

8. Department of Chemistry

9. UiT – The Arctic University of Norway

10. N-9037 Tromsø

11. Norway

Abstract

The role of various factors (geometry, solvent, relativistic treatment, functional) influencing the relativistic NMR chemical shift calculations for square-planar transition-metal complexes.

Funder

Czech Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP04214C

Reference92 articles.

1. Targeting and delivery of platinum-based anticancer drugs

2. D. Steinborn , Fundamentals of Organometallic Catalysis, in Translator, ed. A. Frankel, Wiley-VCH, Weinheim, 1st edn, 2011

3. Square-Planar Pd(II), Pt(II), and Au(III) Terpyridine Complexes: Their Syntheses, Physical Properties, Supramolecular Constructs, and Biomedical Activities

4. Platinum-Modified Adenines: Unprecedented Protonation Behavior Revealed by NMR Spectroscopy and Relativistic Density-Functional Theory Calculations

5. N. Nakagawa , S.Coelho and S.Obinata, 6th NMR Symp. 1967, p. 8

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